Re: [gmx-users] Regarding NVT & NPT ensemble

2012-01-10 Thread Justin A. Lemkul
way to proceed. -Justin Thanks in advance Message: 6 Date: Wed, 11 Jan 2012 01:20:20 +1100 From: Mark Abraham mailto:mark.abra...@anu.edu.au>> Subject: Re: [gmx-users] Regarding NVT & NPT ensemble To: Discussion list for GROMACS users mailto:gmx-users@gromacs.org&

Re: [gmx-users] Regarding NVT & NPT ensemble

2012-01-10 Thread Mark Abraham
On 11/01/2012 1:14 AM, ajani haresh wrote: Dear Sir, I am new user in Gromacs. I am using Gromacs for protein-ligand complex. If I am not wrong MD simulation have three part. 1. Energy Minimization 2. Equilibration phase 3. Production phase After EM minimization we run Equilibration using (NV

[gmx-users] Regarding NVT & NPT ensemble

2012-01-10 Thread ajani haresh
Dear Sir, I am new user in Gromacs. I am using Gromacs for protein-ligand complex. If I am not wrong MD simulation have three part. 1. Energy Minimization 2. Equilibration phase 3. Production phase After EM minimization we run Equilibration using (NVT & NPT ensemble). I have little sily questi